(3-tert-butyl-4-hydroxy-5-methanimidoylphenyl) formate;2,4-ditert-butyl-6-(heptan-4-yliminomethyl)phenol;N-methylprop-2-en-1-amine

C38H61N3O4 — CID 142263565

IUPAC(3-tert-butyl-4-hydroxy-5-methanimidoylphenyl) formate;2,4-ditert-butyl-6-(heptan-4-yliminomethyl)phenol;N-methylprop-2-en-1-amine
SMILESC=CCNC.CCCC(CCC)/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.[H]/N=C/c1cc(OC=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H37NO.C12H15NO3.C4H9N/c1-9-11-18(12-10-2)23-15-16-13-17(21(3,4)5)14-19(20(16)24)22(6,7)8;1-12(2,3)10-5-9(16-7-14)4-8(6-13)11(10)15;1-3-4-5-2/h13-15,18,24H,9-12H2,1-8H3;4-7,13,15H,1-3H3;3,5H,1,4H2,2H3/b23-15+;13-6+;
InChIKeyGVSYFXUSIQYFTM-GOTTXXCESA-N
MW623.92 g/mol
LogP8.99
Rot. Bonds11

About (3-tert-butyl-4-hydroxy-5-methanimidoylphenyl) formate;2,4-ditert-butyl-6-(heptan-4-yliminomethyl)phenol;N-methylprop-2-en-1-amine

(3-tert-butyl-4-hydroxy-5-methanimidoylphenyl) formate;2,4-ditert-butyl-6-(heptan-4-yliminomethyl)phenol;N-methylprop-2-en-1-amine (PubChem CID 142263565) has the molecular formula C38H61N3O4 and a molecular weight of 623.92 g/mol. Its IUPAC name is (3-tert-butyl-4-hydroxy-5-methanimidoylphenyl) formate;2,4-ditert-butyl-6-(heptan-4-yliminomethyl)phenol;N-methylprop-2-en-1-amine.

Molecular Properties

Compound Name(3-tert-butyl-4-hydroxy-5-methanimidoylphenyl) formate;2,4-ditert-butyl-6-(heptan-4-yliminomethyl)phenol;N-methylprop-2-en-1-amine
PubChem CID142263565
Molecular FormulaC38H61N3O4
Molecular Weight623.92 g/mol
Exact Mass623.47
IUPAC Name(3-tert-butyl-4-hydroxy-5-methanimidoylphenyl) formate;2,4-ditert-butyl-6-(heptan-4-yliminomethyl)phenol;N-methylprop-2-en-1-amine
SMILESC=CCNC.CCCC(CCC)/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.[H]/N=C/c1cc(OC=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H37NO.C12H15NO3.C4H9N/c1-9-11-18(12-10-2)23-15-16-13-17(21(3,4)5)14-19(20(16)24)22(6,7)8;1-12(2,3)10-5-9(16-7-14)4-8(6-13)11(10)15;1-3-4-5-2/h13-15,18,24H,9-12H2,1-8H3;4-7,13,15H,1-3H3;3,5H,1,4H2,2H3/b23-15+;13-6+;
InChIKeyGVSYFXUSIQYFTM-GOTTXXCESA-N
XLogP8.99
TPSA115.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.92
LogP ≤ 58.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,4-ditert-butyl-6-[(E)-2-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenol
CID 135440193
4-tert-butyl-2-ethyl-6-methanimidoylphenol
CID 145026368
2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]phenol
CID 136814344
[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]aluminum(2+)
CID 173083776
CID 173215314
CID 173215314
(2R)-2,3-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propanoic acid
CID 139161245
ethyl N-[(Z)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]carbamate
CID 136749406
CID 173199978
CID 173199978
2-(benzhydryliminomethyl)-4,6-ditert-butylphenol
CID 135516520
2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propylamino]propyliminomethyl]phenol
CID 136835563
(2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid
CID 136740415
N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4-methoxybenzamide
CID 136934925

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-4-hydroxy-5-methanimidoylphenyl) formate;2,4-ditert-butyl-6-(heptan-4-yliminomethyl)phenol;N-methylprop-2-en-1-amine?
The IUPAC name of (3-tert-butyl-4-hydroxy-5-methanimidoylphenyl) formate;2,4-ditert-butyl-6-(heptan-4-yliminomethyl)phenol;N-methylprop-2-en-1-amine (CID 142263565) is (3-tert-butyl-4-hydroxy-5-methanimidoylphenyl) formate;2,4-ditert-butyl-6-(heptan-4-yliminomethyl)phenol;N-methylprop-2-en-1-amine.
What is the SMILES notation for (3-tert-butyl-4-hydroxy-5-methanimidoylphenyl) formate;2,4-ditert-butyl-6-(heptan-4-yliminomethyl)phenol;N-methylprop-2-en-1-amine?
The canonical SMILES for (3-tert-butyl-4-hydroxy-5-methanimidoylphenyl) formate;2,4-ditert-butyl-6-(heptan-4-yliminomethyl)phenol;N-methylprop-2-en-1-amine is C=CCNC.CCCC(CCC)/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.[H]/N=C/c1cc(OC=O)cc(C(C)(C)C)c1O.
What is the InChIKey of (3-tert-butyl-4-hydroxy-5-methanimidoylphenyl) formate;2,4-ditert-butyl-6-(heptan-4-yliminomethyl)phenol;N-methylprop-2-en-1-amine?
The InChIKey is GVSYFXUSIQYFTM-GOTTXXCESA-N. The full InChI is InChI=1S/C22H37NO.C12H15NO3.C4H9N/c1-9-11-18(12-10-2)23-15-16-13-17(21(3,4)5)14-19(20(16)24)22(6,7)8;1-12(2,3)10-5-9(16-7-14)4-8(6-13)11(10)15;1-3-4-5-2/h13-15,18,24H,9-12H2,1-8H3;4-7,13,15H,1-3H3;3,5H,1,4H2,2H3/b23-15+;13-6+;.
What are the key properties of (3-tert-butyl-4-hydroxy-5-methanimidoylphenyl) formate;2,4-ditert-butyl-6-(heptan-4-yliminomethyl)phenol;N-methylprop-2-en-1-amine?
(3-tert-butyl-4-hydroxy-5-methanimidoylphenyl) formate;2,4-ditert-butyl-6-(heptan-4-yliminomethyl)phenol;N-methylprop-2-en-1-amine has a molecular weight of 623.92 g/mol, XLogP of 8.99, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-4-hydroxy-5-methanimidoylphenyl) formate;2,4-ditert-butyl-6-(heptan-4-yliminomethyl)phenol;N-methylprop-2-en-1-amine is sourced from PubChem (CID 142263565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).